[2-(propan-2-yl)-1,3-oxazol-4-yl]methanamine hydrochloride

• ChemBase ID: 77659
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: n1c(C(C)C)occ1CN.Cl
• Canonical SMILES: NCc1coc(n1)C(C)C.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c1-5(2)7-9-6(3-8)4-10-7;/h4-5H,3,8H2,1-2H3;1H
• InChIKey: OVJYWQGFEKGXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)-1,3-oxazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: (2-isopropyl-1,3-oxazol-4-yl)methanamine hydrochloride
• Synonyms: 4-(Aminomethyl)-2-isopropyl-1,3-oxazole hydrochloride

Database IDs

• MDL Number: MFCD08275730
• PubChem SID: 162042531
• PubChem CID: 16427108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.984279
• LogD (pH = 7.4): -0.2977903
• Log P: 0.48896438
• Molar Refractivity: 38.3607 cm^3
• Polarizability: 15.120738 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant